1-(2-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 500421
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1c(N2CC3(CN(CC3)C)CCC2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCCC2(C1)CCN(C2)C
• InChI: InChI=1S/C18H29N5O/c1-21-12-7-18(13-21)6-2-9-23(14-18)17-19-8-3-16(20-17)22-10-4-15(24)5-11-22/h3,8,15,24H,2,4-7,9-14H2,1H3
• InChIKey: YYTFEZCOCCMKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-[2-(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)pyrimidin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177716
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7710936
• LogD (pH = 7.4): -0.21187663
• Log P: 1.4049087
• 摩尔折射率: 98.3449 cm^3
• 极化性: 36.55651 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.34
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2